1201.2264 (D. C. Rapaport)

Molecular dynamics simulation of reversibly self-assembling shells in
solution using trapezoidal particles    [PDF]

D. C. Rapaport

The self-assembly of polyhedral shells, each constructed from 60 trapezoidal particles, is simulated using molecular dynamics. The spatial organization of the component particles in this particular shell is similar to the capsomer proteins forming the capsid of a T=1 virus. Growth takes place in the presence of an atomistic solvent and, under suitable conditions, achieves a high yield of complete shells. The simulations provide details of the structures and lifetimes of the particle clusters that appear as intermediate states along the growth pathways, and the nature of the transitions between them. Reversible bond formation plays a major role throughout the assembly process by helping avoid incorrect assembly, and while there is a preference for compact structures during the early phase of cluster growth, as shells near completion structures with a variety of forms are encountered.

View original: http://arxiv.org/abs/1201.2264